MMsINC Database Search


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MMsINC code: MMs01507357

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1ccccc1CC

InChI:

InChI=1/C19H19NO3/c1-3-13-6-4-5-7-17(13)20-19(21)10-14-12-23-18-11-15(22-2)8-9-16(14)18/h4-9,11-12H,3,10H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6708 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -5.58774	SlogP: 4.18494	Reactive groups: 0

Topological Properties
Globularity: 0.0837949	Sterimol/B1: 1.969	Sterimol/B2: 3.6568	Sterimol/B3: 5.60063
Sterimol/B4: 6.09941	Sterimol/L: 16.6738

Surface and Volume Properties
Accessible surface: 571.43	Positive charged surface: 365.021	Negative charged surface: 203.067	Volume: 306.5
Hydrophobic surface: 504.001	Hydrophilic surface: 67.429

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.